ACCESSION: MSBNK-NAIST-KNA00515
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Uridine (exact mass = 244.06954) and Glutathione (exact mass = 307.08381) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: Uridine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H12N2O6
CH$EXACT_MASS: 244.06954
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS
58-96-8
CH$LINK: CHEBI
16704
CH$LINK: KEGG
C00299
CH$LINK: KNAPSACK
C00019674
CH$LINK: NIKKAJI
J4.593D
CH$LINK: PUBCHEM 3593
CH$LINK: INCHIKEY
DRTQHJPVMGBUCF-XVFCMESISA-N
CH$LINK: COMPTOX
DTXSID40891555
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.491278 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 243.061356
PK$SPLASH: splash10-052f-0697120000-2d1765c86aaf91382c70
PK$NUM_PEAK: 802
PK$PEAK: m/z int. rel.int.
100.143768 769.457642 1
101.072058 2391.510986 2
101.078010 729.542847 1
102.864816 759.983887 1
102.998190 926.798218 1
103.830488 717.387695 1
103.920296 986.551514 1
104.563340 765.699707 1
105.730328 709.697754 1
106.879167 735.232178 1
107.034651 1212.667480 1
107.036325 33724.500000 29
108.045347 3949.601807 3
108.192965 831.069946 1
109.077098 862.359985 1
109.169490 863.062500 1
109.814969 649.428467 1
109.992814 916.101196 1
110.004802 1070.663818 1
110.018972 1369.450684 1
110.021153 2067.875000 2
110.023115 4883.916504 4
110.024859 234663.453125 204
110.026603 6834.408203 6
110.028566 2752.631348 2
110.030528 958.213501 1
110.044922 1489.421753 1
110.190539 799.518433 1
110.999829 1488.225952 1
111.010877 905.072632 1
111.014191 1611.592407 1
111.016180 2115.848877 2
111.018169 7634.966797 7
111.019937 257796.375000 224
111.021926 7304.590820 6
111.023916 3274.126709 3
111.025684 1080.397949 1
111.026568 766.170776 1
111.027894 6618.387695 6
111.040494 1599.286499 1
111.464383 706.783813 1
112.023200 6314.508789 5
112.040226 3380.443604 3
112.128558 722.561279 1
112.227101 727.835205 1
112.983832 1263.664795 1
112.985648 55173.906250 48
112.987236 1173.117920 1
113.035810 1517.826172 1
113.994807 703.763672 1
114.506084 857.089355 1
114.838774 749.988037 1
115.842996 759.694092 1
115.904502 713.381592 1
116.617144 777.305420 1
117.019088 922.738892 1
118.992611 964.234375 1
120.012429 794.972412 1
120.045224 1259.099854 1
120.863204 839.020630 1
122.024533 7852.698242 7
122.025552 2283.674316 2
123.056061 1263.145508 1
124.040150 2437.555176 2
124.133119 743.980591 1
124.641065 683.555176 1
124.645008 821.596069 1
125.716672 709.790161 1
125.784076 876.858643 1
126.055572 1035.088623 1
127.051039 4013.210205 3
127.507896 801.378540 1
128.031791 1104.762817 1
128.032612 955.689453 1
128.035075 34140.066406 30
128.036991 1985.978882 2
128.853824 734.168579 1
130.309940 703.731201 1
131.045996 2144.407959 2
131.712020 710.760376 1
132.431207 710.218018 1
133.447074 787.477661 1
134.020053 2176.960205 2
134.039401 1741.189331 2
134.041160 3403.987793 3
134.042333 6663.521973 6
134.044679 10013.814453 9
134.047025 363078.531250 316
134.049664 10417.552734 9
134.052303 4291.696777 4
134.054648 1744.953247 2
134.055821 852.625610 1
134.074298 2314.289795 2
134.128576 976.268555 1
134.156167 760.756958 1
134.767119 847.473633 1
135.043914 3898.242432 3
135.050140 14037.296875 12
135.056071 1622.569214 1
135.299259 908.669189 1
136.972860 892.359985 1
137.876829 799.031982 1
137.924557 919.036377 1
138.055325 909.099854 1
138.191496 760.910522 1
138.693753 742.482544 1
139.006887 11426.758789 10
139.038166 885.531982 1
139.368010 757.888672 1
140.031854 958.346802 1
140.034985 28705.302734 25
140.980239 1355.194336 1
141.038448 924.926636 1
141.066616 7445.167480 6
141.831005 794.288330 1
143.040181 1084.561523 1
143.041474 845.518188 1
143.043090 2062.341553 2
143.045999 77025.054688 67
143.047939 2184.233398 2
143.889796 1019.813110 1
144.049390 2697.436523 2
145.061395 6193.448242 5
145.890149 1649.207642 1
146.045748 5723.871094 5
146.938136 2120.884521 2
147.892403 1247.358643 1
148.952117 7806.151855 7
149.049707 900.088745 1
149.071712 860.679810 1
151.980091 782.118164 1
152.032849 834.222656 1
152.034974 36655.964844 32
152.037453 1228.140991 1
153.026527 915.939819 1
153.030103 29678.179688 26
153.038330 1060.637207 1
153.066591 5680.337402 5
153.142112 765.157349 1
155.082368 8728.751953 8
155.911024 815.843750 1
156.085510 1037.711304 1
156.894379 2521.018066 2
156.900320 1029.515869 1
157.340877 791.915283 1
159.771111 934.402954 1
159.893276 2597.741455 2
160.004874 1010.956665 1
160.007168 13695.309570 12
160.191259 846.769287 1
160.892241 3689.293701 3
161.451229 906.841431 1
161.893981 1185.102295 1
162.892928 4440.297363 4
164.034831 1480.613770 1
164.895156 1408.988892 1
164.947175 743.706787 1
165.514169 1184.473999 1
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172.953963 1227.493286 1
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200.060347 1984.815796 2
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210.972281 2410.619385 2
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230.959390 5825.108887 5
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233.963899 1296.357178 1
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238.108013 1740.677368 2
238.966930 2586.070313 2
239.122643 1148.851807 1
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242.863703 2094.536621 2
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243.055454 22323.066406 19
243.057601 6534.957031 6
243.061181 1147565.500000 999
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243.074069 9403.550781 8
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279.038659 210070.156250 183
279.043062 1594.493408 1
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279.053630 1634.999390 1
280.041762 18982.933594 17
280.982642 3243.119141 3
281.027140 930.771484 1
281.035151 57260.953125 50
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288.069059 790.027344 1
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289.067431 243004.671875 212
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452.044284 1317.284790 1
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//
